General Information of the Compound
| Compound ID |
CP0452791
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| Compound Name |
4-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]piperazin-1-yl]benzoic acid
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| Structure |
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| Formula |
C25H33N9O6
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| Molecular Weight |
555.596
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| Canonical SMILES |
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCN3CCN(CC3)c3ccc(cc3)C(O)=O)nc12
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| InChI |
InChI=1S/C25H33N9O6/c1-2-27-22(37)19-17(35)18(36)23(40-19)34-13-29-16-20(26)30-25(31-21(16)34)28-7-8-32-9-11-33(12-10-32)15-5-3-14(4-6-15)24(38)39/h3-6,13,17-19,23,35-36H,2,7-12H2,1H3,(H,27,37)(H,38,39)(H3,26,28,30,31)/t17-,18+,19-,23+/m0/s1
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| InChIKey |
FMQNJPHYANXUNL-QPXQOZNCSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3